(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid

C32H32N2O4 — CID 10553682

IUPAC(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid
SMILESO=C(O)/C(Cc1ccccc1)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIInChI=1S/C32H32N2O4/c35-32(36)30(21-23-9-3-1-4-10-23)34-38-31(25-12-5-2-6-13-25)26-16-19-28(20-17-26)37-22-27-18-15-24-11-7-8-14-29(24)33-27/h1,3-4,7-11,14-20,25,31H,2,5-6,12-13,21-22H2,(H,35,36)/b34-30+
InChIKeyBOTKWDWAAWQNCK-VBMGMRCRSA-N
MW508.62 g/mol
LogP7.14
Rot. Bonds10

About (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid

(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid (PubChem CID 10553682) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid
PubChem CID10553682
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid
SMILESO=C(O)/C(Cc1ccccc1)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIInChI=1S/C32H32N2O4/c35-32(36)30(21-23-9-3-1-4-10-23)34-38-31(25-12-5-2-6-13-25)26-16-19-28(20-17-26)37-22-27-18-15-24-11-7-8-14-29(24)33-27/h1,3-4,7-11,14-20,25,31H,2,5-6,12-13,21-22H2,(H,35,36)/b34-30+
InChIKeyBOTKWDWAAWQNCK-VBMGMRCRSA-N
XLogP7.14
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid (CID 10553682) is (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid is O=C(O)/C(Cc1ccccc1)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1.
What is the InChIKey of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid?
The InChIKey is BOTKWDWAAWQNCK-VBMGMRCRSA-N. The full InChI is InChI=1S/C32H32N2O4/c35-32(36)30(21-23-9-3-1-4-10-23)34-38-31(25-12-5-2-6-13-25)26-16-19-28(20-17-26)37-22-27-18-15-24-11-7-8-14-29(24)33-27/h1,3-4,7-11,14-20,25,31H,2,5-6,12-13,21-22H2,(H,35,36)/b34-30+.
What are the key properties of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid?
(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid has a molecular weight of 508.62 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-phenylpropanoic acid is sourced from PubChem (CID 10553682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).